Crystallography Open Database

Information card for entry 4027299

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Structure parameters

Formula	C16 H23 N3 O2 S
Calculated formula	C16 H23 N3 O2 S
SMILES	S(C1=NN2[C@@H](C(=O)N1)[C@@H]1CCCCC1=CCCCCC2=O)C.S(C1=NN2[C@H](C(=O)N1)[C@H]1CCCCC1=CCCCCC2=O)C
Title of publication	Chichibabin-Type Condensation of Cyclic Ketones with 3-R-1,2,4-triazin-5(4H)-ones
Authors of publication	Ilya N. Egorov; Tatyana A. Tseitler; Igor S. Kovalev; Pavel A. Slepukhin; Vladimir L. Rusinov; Oleg N. Chupakhin
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6007 - 6013
a	9.2825 ± 0.001 Å
b	14.3343 ± 0.0007 Å
c	13.1795 ± 0.0014 Å
α	90°
β	107.327 ± 0.01°
γ	90°
Cell volume	1674.1 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1028
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027299.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4027299.cif
81375	2013-04-15	cif/ Adding structures of 4027299 via cif-deposit CGI script.	4027299.cif